5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C20H24F3N5O4S — CID 154886136

IUPAC5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N1CCCC1c1ccc(C(=O)NCc2cc(C3CC3)n[nH]2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2S.C2HF3O2/c19-9-17(24)23-7-1-2-14(23)15-5-6-16(26-15)18(25)20-10-12-8-13(22-21-12)11-3-4-11;3-2(4,5)1(6)7/h5-6,8,11,14H,1-4,7,9-10,19H2,(H,20,25)(H,21,22);(H,6,7)
InChIKeyBBPUMUYMDUTTNY-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.53
Rot. Bonds6

About 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154886136) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154886136
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Name5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N1CCCC1c1ccc(C(=O)NCc2cc(C3CC3)n[nH]2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2S.C2HF3O2/c19-9-17(24)23-7-1-2-14(23)15-5-6-16(26-15)18(25)20-10-12-8-13(22-21-12)11-3-4-11;3-2(4,5)1(6)7/h5-6,8,11,14H,1-4,7,9-10,19H2,(H,20,25)(H,21,22);(H,6,7)
InChIKeyBBPUMUYMDUTTNY-UHFFFAOYSA-N
XLogP2.53
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 154886136) is 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is NCC(=O)N1CCCC1c1ccc(C(=O)NCc2cc(C3CC3)n[nH]2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BBPUMUYMDUTTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.C2HF3O2/c19-9-17(24)23-7-1-2-14(23)15-5-6-16(26-15)18(25)20-10-12-8-13(22-21-12)11-3-4-11;3-2(4,5)1(6)7/h5-6,8,11,14H,1-4,7,9-10,19H2,(H,20,25)(H,21,22);(H,6,7).
What are the key properties of 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).